CID 5280126

[(2r,3s,5r)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl octyl hydrogen phosphate

Structural Information

Molecular Formula
C19H33N2O8P
SMILES
CCCCCCCCOP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)CC)O
InChI
InChI=1S/C19H33N2O8P/c1-3-5-6-7-8-9-10-27-30(25,26)28-13-16-15(22)11-17(29-16)21-12-14(4-2)18(23)20-19(21)24/h12,15-17,22H,3-11,13H2,1-2H3,(H,25,26)(H,20,23,24)/t15-,16+,17+/m0/s1
InChIKey
ZJEVAGJKPFCTGU-GVDBMIGSSA-N
Compound name
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.19745 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.20473 205.5
[M+Na]+ 471.18667 209.3
[M-H]- 447.19017 204.5
[M+NH4]+ 466.23127 210.7
[M+K]+ 487.16061 207.4
[M+H-H2O]+ 431.19471 194.8
[M+HCOO]- 493.19565 223.0
[M+CH3COO]- 507.21130 224.7
[M+Na-2H]- 469.17212 201.3
[M]+ 448.19690 211.6
[M]- 448.19800 211.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.